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6-Hydro-1-Methyladenosine-5'-Monophosphate

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Data Packages
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Overview

Structure
DrugBank ID
DB03318
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
6-Hydro-1-Methyladenosine-5'-Monophosphate
DrugBank Accession Number
DB03318
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 361.2478
Monoisotopic: 361.078734403
Chemical Formula
C11H16N5O7P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BKBYKEWNXKDACS-KYBGKHJCSA-N
InChI
InChI=1S/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/b12-9+/t5-,7-,8-,11-/m1/s1
IUPAC Name
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
SMILES
[H]N=C1N(C)C=NC2=C1N=CN2[C@]1([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
49867280
PubChem Substance
46507566
PDBe Ligand
1MA

Clinical Trials

Clinical Trials
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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.62 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.6Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.22Chemaxon
pKa (Strongest Basic)5.61Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area173.72 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity89.97 m3·mol-1Chemaxon
Polarizability32.06 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8247
Blood Brain Barrier+0.7966
Caco-2 permeable-0.6901
P-glycoprotein substrateNon-substrate0.5568
P-glycoprotein inhibitor INon-inhibitor0.8956
P-glycoprotein inhibitor IINon-inhibitor0.9855
Renal organic cation transporterNon-inhibitor0.9106
CYP450 2C9 substrateNon-substrate0.7535
CYP450 2D6 substrateNon-substrate0.8273
CYP450 3A4 substrateSubstrate0.5218
CYP450 1A2 substrateNon-inhibitor0.8159
CYP450 2C9 inhibitorNon-inhibitor0.9143
CYP450 2D6 inhibitorNon-inhibitor0.9056
CYP450 2C19 inhibitorNon-inhibitor0.9007
CYP450 3A4 inhibitorNon-inhibitor0.8887
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9628
Ames testNon AMES toxic0.7783
CarcinogenicityNon-carcinogens0.9106
BiodegradationNot ready biodegradable0.9927
Rat acute toxicity2.2336 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9846
hERG inhibition (predictor II)Non-inhibitor0.8019
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0089000000-1ef022ed8630049c94be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-4009000000-d3017db023921f7c9101
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-7109000000-7680a08162dc11007ddf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0910000000-c1a5d3eeddc835cb3b86
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9801000000-63bf28071835e41f2f18
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-2c19d24350a519f885fe
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.35411
predicted
DeepCCS 1.0 (2019)
[M+H]+164.5158
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.5501
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52